(1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C13H12N2O2S — CID 98562757

IUPAC(1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1nccs1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C13H12N2O2S/c16-11-9-7-1-2-8(4-3-7)10(9)12(17)15(11)13-14-5-6-18-13/h1-2,5-10H,3-4H2/t7-,8-,9+,10+/m0/s1
InChIKeyAMVFGSQRSDNNNF-AXTSPUMRSA-N
MW260.32 g/mol
LogP1.84
Rot. Bonds1

About (1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 98562757) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID98562757
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name(1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1nccs1)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C13H12N2O2S/c16-11-9-7-1-2-8(4-3-7)10(9)12(17)15(11)13-14-5-6-18-13/h1-2,5-10H,3-4H2/t7-,8-,9+,10+/m0/s1
InChIKeyAMVFGSQRSDNNNF-AXTSPUMRSA-N
XLogP1.84
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6R,7R)-10-propan-2-ylidene-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11902648
4,10-bis(1,3-thiazol-2-yl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 2837510
(3aR,4S,7S,7aR)-2-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98116197
(1R,8R,9S,14S,15R,19R)-17-(1,3-thiazol-2-yl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,10,12-pentaene-16,18-dione
CID 98123261
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 98122992
5-amino-2-(1,3-thiazol-2-yl)isoindole-1,3-dione
CID 28773206
(1S,2R,6R,7S,8R,12S)-3,5-diphenyl-10-(1,3-thiazol-2-yl)-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 54752666
(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99724205
1-(1,3-thiazol-2-yl)-3H-indol-2-one
CID 14819388
(1R,2R,6S,7R)-4-(3-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081428
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
N-tert-butyl-N-[(3S)-2-oxo-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamate
CID 57371703

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 98562757) is (1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1nccs1)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is AMVFGSQRSDNNNF-AXTSPUMRSA-N. The full InChI is InChI=1S/C13H12N2O2S/c16-11-9-7-1-2-8(4-3-7)10(9)12(17)15(11)13-14-5-6-18-13/h1-2,5-10H,3-4H2/t7-,8-,9+,10+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 260.32 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-(1,3-thiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 98562757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).